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DOE OSTI2020

Materials Data on AgBi3S5 by Materials Project

AgBi3S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.58 Å) and four longer (2.91 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.54 Å) and four longer (3.07 Å) Ag–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–64°. There are a spread of Bi–S bond distances ranging from 2.61–2.87 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three equivalent BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Bi–S bond distances ranging from 2.70–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Bi–S bond distances ranging from 2.75–2.94 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi3 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with two equivalent SAg2Bi4 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with five equivalent SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with two equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, edges with five equivalent SAg2Bi4 octahedra, and edges with five equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiS2 by Materials Project

AgBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–S bond lengths are 2.80 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–S bond lengths are 2.86 Å. S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(Bi2S3)3 by Materials Project

Ag(Bi2S3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.51 Å) and four longer (2.98 Å) Ag–S bond lengths. There are three inequivalent Bi+2.83+ sites. In the first Bi+2.83+ site, Bi+2.83+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–S bond distances ranging from 2.75–2.95 Å. In the second Bi+2.83+ site, Bi+2.83+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Bi–S bond distances ranging from 2.68–3.10 Å. In the third Bi+2.83+ site, Bi+2.83+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–64°. There are one shorter (2.61 Å) and four longer (2.85 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Bi+2.83+ atoms to form SBi5 square pyramids that share corners with two equivalent SBi6 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with three equivalent SBi6 octahedra, and edges with four equivalent SBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to one Ag1+ and three Bi+2.83+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SBi6 octahedra, corners with six SBi5 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.83+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi+2.83+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra. In the fifth S2- site, S2- is bonded to six Bi+2.83+ atoms to form SBi6 octahedra that share corners with four equivalent SBi5 square pyramids, corners with two equivalent SAgBi3 tetrahedra, edges with two equivalent SBi6 octahedra, and edges with six equivalent SBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiS2 by Materials Project

AgBiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.73–2.89 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.75–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiS2 by Materials Project

AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Ag–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SAg2Bi4 octahedra that share corners with six equivalent SAg2Bi4 octahedra and edges with twelve SAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Bi8S13 by Materials Project

Ag3Bi8S13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with four BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–S bond distances ranging from 2.67–2.99 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.53 Å) and four longer (2.91 Å) Ag–S bond lengths. There are four inequivalent Bi+2.88+ sites. In the first Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–S bond distances ranging from 2.70–3.01 Å. In the second Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–S bond distances ranging from 2.79–2.90 Å. In the third Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of Bi–S bond distances ranging from 2.66–3.09 Å. In the fourth Bi+2.88+ site, Bi+2.88+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Bi–S bond distances ranging from 2.63–2.87 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with four equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, and edges with twelve SAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to one Ag1+ and three Bi+2.88+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAg2Bi3 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with five SAg2Bi4 octahedra, edges with ten SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi+2.88+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.88+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with three equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg2Bi4 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh S2- site, S2- is bonded to one Ag1+ and four Bi+2.88+ atoms to form SAgBi4 square pyramids that share corners with three SAg2Bi4 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiS2 by Materials Project

AgBiS2 is Caswellsilverite structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.80 Å) and three longer (2.82 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–S bond lengths are 2.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six AgS6 octahedra, edges with six AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–S bond lengths are 2.85 Å. In the second Bi3+ site, Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–S bond lengths are 2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Bi7S12 by Materials Project

Ag3Bi7S12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.54 Å) and four longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ag–S bond distances ranging from 2.63–3.05 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.77–2.98 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are two shorter (2.81 Å) and four longer (2.87 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–65°. There are a spread of Bi–S bond distances ranging from 2.63–2.85 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of Bi–S bond distances ranging from 2.66–3.00 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the third S2- site, S2- is bonded to one Ag1+ and three Bi3+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAgBi4 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with four SAg3Bi3 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with ten SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg3Bi3 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiS2 by Materials Project

AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.92 Å) Ag–S bond lengths. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.85 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths. In the third S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.92 Å) S–Ag bond lengths. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths.

36 MATERIALS SCIENCE↗